Spectral Similarity Search based on
177,099,966 Structures
downloadable from the INTERNET
using CSEARCH - Technology


Description of Request


Please cite this service as:

   W. Robien; http://c13nmr.at/similar/eval.php    


  Request submitted via: 

Logo

  Requested by: 
    test@test123.abc.info   

  Requested on: 
    2021:05:19 at 19:08   


This page will be kept for 30 days here

  Name of Project: 
    Test1   

  Comment: 
    Dereplication-engine   

  Name of Compound: 
    Propionic_acid,ethylester
    400MHz   



Summary of Supplied Data


Peaklist given - consists of 5 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  174.00 
 S 
 C  
  3.00 
  2 
  60.00 
 T 
 CH2  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 Q 
 CH3  
  3.00 
  5 
  9.00 
 P 
 CH or CH2 or CH3  
  3.00 


Spectrum





 Additional Constraints given 

Any range more than 2*deviation (ppm) away from a query shiftvalue
remains without line(s) in reference compounds

 Minimum number of signals in reference compounds: 
3
 Maximum number of signals in reference compounds: 
7

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
85.00
 Upper limit for molecular weight: 
120.00
 N  
 Element must be absent  
 O  
 Element must be present 
 P  
 Element must be absent  
 S  
 Element must be absent  
 F  
 Element must be absent  
 Cl  
 Element must be absent  
 Br  
 Element must be absent  
 I  
 Element must be absent  
 other 
 Element must be absent  


 Elemental Composition of Reference Structures 
 Total number of reference compounds: 
177,099,966
 Compounds containing:  N  
 166,999,717 
 Compounds containing:  O  
 162,430,971 
 Compounds containing:  P  
 974,070 
 Compounds containing:  S  
 49,407,848 
 Compounds containing:  F  
 33,953,039 
 Compounds containing:  Cl  
 22,177,188 
 Compounds containing:  Br  
 10,360,390 
 Compounds containing:  I  
 2,002,129 
 Compounds containing:  other 
 2,140,679 


 Available entries at each Screening-Step 
  Total number of entries: 
    177,099,966  
  Applying requested elemental composition: 
    5,102,397   entries remain  
  Applying requested number of signals: 
    218,318   entries remain  





Entries per line found out of 218,318 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 S 
  3.00 
 26,659 
 Impurity ?  
  2 
  60.00 
 T 
  2.50 
 26,308 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 73,749 
 Unspecific line  
  4 
  14.00 
 Q 
  3.00 
 38,183 
 Impurity ?  
  5 
  9.00 
 P 
  3.00 
 29,171 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 56 
 Selected for detailled analysis 
  4 
 900 
 Selected for detailled analysis 
  3 
 7,724 
 Selected for detailled analysis 
  2 
 37,724 
   
  1 
 91,570 
   

 

Best 20 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   0.81 - 0.87ppm  
    3x found   
   FKRCODPIKNYEAC   
 
      
   0.81 - 0.81ppm  
    1x found   
   IRGLFRDZYNBBCO   
 
      
   0.87 - 0.87ppm  
    1x found   
   JLCVJTLAUOPPFG   
 
      
   2.02 - 2.02ppm  
    1x found   
   SRWDELNQQOGFGE   
 
      
   2.58 - 2.58ppm  
    1x found   
   GZXNSZKTVVWAKU   
 
      
   2.93 - 2.93ppm  
    1x found   
   VNCTWNKFZURVGF   
 
      
   2.99 - 2.99ppm  
    1x found   
   NUMQCACRALPSHD   
 
      
   2.99 - 2.99ppm  
    1x found   
   BZVVMENFRMVWLO   
 
      
   3.07 - 3.07ppm  
    1x found   
   GSKYFKHLAGYZDU   
 
      
   3.24 - 3.24ppm  
    1x found   
   CDQBJCILHGTWBX   
 
      
   3.27 - 3.27ppm  
    1x found   
   ZRKANPPNISQQGA   
 
      
   3.32 - 3.32ppm  
    1x found   
   ZZJKPPUKODAOML   
 
      
   3.35 - 3.35ppm  
    1x found   
   WLPYHZGVXMAZET   
 
      
   3.38 - 3.38ppm  
    2x found   
   BBMCTIGTTCKYKF   
 
      
   3.38 - 3.38ppm  
    1x found   
   GORPBXJSOXJRJC   
 
      
   3.38 - 3.38ppm  
    1x found   
   XBKKJRZFSVTKGZ   
 
      
   3.39 - 3.39ppm  
    1x found   
   FRESAHHZYKWMSE   
 
      
   3.40 - 3.40ppm  
    1x found   
   QNBMMTAJSMBXKY   
 
      
   3.40 - 3.40ppm  
    1x found   
   LBFCRPJWCIHPSX   
 
      
   3.40 - 3.40ppm  
    8x found   
   AMQJEAYHLZJPGS   
 
      



8,680 Structure proposals found for your C-NMR Spectrum



676 Entries will be shown because of your selection of additional constraints


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey   Experimental Data 
 in CSEARCH 

 Proposal #1 



  0.81 

Details 		Structure diagram  C5H10O2 

MWT = 102.055 		 Proposal #1 

Structure-ID: 6,776,925

 FKRCODPIKNYEAC-IKLDFBCSAQ 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #2 



  0.81 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #2 

Structure-ID: 6,773,007

 IRGLFRDZYNBBCO-IKLDFBCSAI 		  

 Proposal #3 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 107.055 		 Proposal #3 

Structure-ID: 27,004,293

 FKRCODPIKNYEAC-WNWXXORZEL 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #4 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 103.055 		 Proposal #4 

Structure-ID: 77,343,682

 FKRCODPIKNYEAC-WFVSFCRTET 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #5 



  0.87 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #5 

Structure-ID: 35,970,584

 JLCVJTLAUOPPFG-UHFFFAOYAG 		  

 Proposal #6 



  2.02 

Details 		Structure diagram  C5H9O3 

MWT = 117.055 		 Proposal #6 

Structure-ID: 35,385,805

 SRWDELNQQOGFGE-UHFFFAOYAC 		  

 Proposal #7 



  2.58 

Details 		Structure diagram  C5H10.C2H6O 

MWT = 116.077 		 Proposal #7 

Structure-ID: 2,204,115

 GZXNSZKTVVWAKU-UHFFFAOYAC 		  

 Proposal #8 



  2.93 

Details 		Structure diagram  C6H11O2 

MWT = 115.066 		 Proposal #8 

Structure-ID: 132,225,892

 VNCTWNKFZURVGF-UHFFFAOYAA 		  

 Proposal #9 



  2.99 

Details 		Structure diagram  C6H14O 

MWT = 102.066 		 Proposal #9 

Structure-ID: 42,729,330

 NUMQCACRALPSHD-IKLDFBCSAV 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #10 



  2.99 

Details 		Structure diagram  C5H10O3 

MWT = 118.055 		 Proposal #10 

Structure-ID: 157,519,640

 BZVVMENFRMVWLO-UHFFFAOYAS 		  

 Proposal #11 



  3.07 

Details 		Structure diagram  C4H10.C2H6O 

MWT = 104.066 		 Proposal #11 

Structure-ID: 33,202,161

 GSKYFKHLAGYZDU-UHFFFAOYAA 		  

 Proposal #12 



  3.24 

Details

Different pattern		 Structure diagram  C6H11O2 

MWT = 115.066 		 Proposal #12 

Structure-ID: 35,805,679

 CDQBJCILHGTWBX-UHFFFAOYAT 		  

 Proposal #13 



  3.27 

Details

Different pattern		 Structure diagram  C4H8O2.C2H6 

MWT = 118.066 		 Proposal #13 

Structure-ID: 12,183,409

 ZRKANPPNISQQGA-UHFFFAOYAP 		  

 Proposal #14 



  3.32 

Details 		Structure diagram  C5H8O2 

MWT = 100.055 		 Proposal #14 

Structure-ID: 148,758,066

 ZZJKPPUKODAOML-UHFFFAOYAI 		  

 Proposal #15 



  3.35 

Details 		Structure diagram  C2H6O2.C2H6O 

MWT = 108.044 		 Proposal #15 

Structure-ID: 25,364,152

 WLPYHZGVXMAZET-UHFFFAOYAD 		  

 Proposal #16 



  3.38 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 118.077 		 Proposal #16 

Structure-ID: 124,626,008

 BBMCTIGTTCKYKF-RJSZUWSAEW 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #17 



  3.38 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 117.077 		 Proposal #17 

Structure-ID: 114,905,832

 BBMCTIGTTCKYKF-WHRKIXHSEV 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #18 



  3.38 

Details

Different pattern		 Structure diagram  C7H15O 

MWT = 115.077 		 Proposal #18 

Structure-ID: 28,025,255

 GORPBXJSOXJRJC-UHFFFAOYAM 		  

 Proposal #19 



  3.38 

Details

Different pattern		 Structure diagram  C7H15O 

MWT = 115.077 		 Proposal #19 

Structure-ID: 35,233,466

 XBKKJRZFSVTKGZ-UHFFFAOYAW 		  

 Proposal #20 



  3.39 

Details

Different pattern		 Structure diagram  C7H13O 

MWT = 113.077 		 Proposal #20 

Structure-ID: 28,046,870

 FRESAHHZYKWMSE-UHFFFAOYAM 		  

 Proposal #21 



  3.40 

Details 		Structure diagram  C4H8O3 

MWT = 104.044 		 Proposal #21 

Structure-ID: 24,892,999

 QNBMMTAJSMBXKY-UHFFFAOYAF 		  

 Proposal #22 



  3.40 

Details 		Structure diagram  C5H12O.H2O 

MWT = 106.055 		 Proposal #22 

Structure-ID: 25,783,103

 LBFCRPJWCIHPSX-UHFFFAOYAI 		  

 Proposal #23 



  3.40 

Details 		Structure diagram  C5H12O 

MWT = 90.055 		 Proposal #23 

Structure-ID: 10,360,545

 AMQJEAYHLZJPGS-RHRFEJLCER 		  Availability of 
NMR-Data 
 in CSEARCH 



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 0.81 ppm
Similarity = 100 %

C5H10O2

MWT = 102.06

  Search Web for this structure:  

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 0.81 ppm
Similarity = 100 %

C5H9O2

MWT = 101.06

  Search Web for this structure:  

IRGLFRDZYNBBCO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H10O2

MWT = 107.06

  Search Web for this structure:  

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H10O2

MWT = 103.06

  Search Web for this structure:  

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H9O2

MWT = 101.06

  Search Web for this structure:  

JLCVJTLAUOPPFG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm
Similarity = 90 %

C5H9O3

MWT = 117.06

  Search Web for this structure:  

SRWDELNQQOGFGE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 2.58 ppm
Similarity = 100 %

C5H10.C2H6O

MWT = 116.08

  Search Web for this structure:  

GZXNSZKTVVWAKU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 2.93 ppm
Similarity = 100 %

C6H11O2

MWT = 115.07

  Search Web for this structure:  

VNCTWNKFZURVGF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 2.99 ppm
Similarity = 100 %

C6H14O

MWT = 102.07

  Search Web for this structure:  

NUMQCACRALPSHD

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 2.99 ppm
Similarity = 100 %

C5H10O3

MWT = 118.06

  Search Web for this structure:  

BZVVMENFRMVWLO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 3.07 ppm
Similarity = 100 %

C4H10.C2H6O

MWT = 104.07

  Search Web for this structure:  

GSKYFKHLAGYZDU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 3.24 ppm
Similarity = 75 %
(Different pattern)

C6H11O2

MWT = 115.07

  Search Web for this structure:  

CDQBJCILHGTWBX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 3.27 ppm
Similarity = 83 %
(Different pattern)

C4H8O2.C2H6

MWT = 118.07

  Search Web for this structure:  

ZRKANPPNISQQGA

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 3.32 ppm
Similarity = 100 %

C5H8O2

MWT = 100.06

  Search Web for this structure:  

ZZJKPPUKODAOML

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 3.35 ppm
Similarity = 100 %

C2H6O2.C2H6O

MWT = 108.04

  Search Web for this structure:  

WLPYHZGVXMAZET

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 3.38 ppm
Similarity = 71 %
(Different pattern)

C7H16O

MWT = 118.08

  Search Web for this structure:  

BBMCTIGTTCKYKF

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 3.38 ppm
Similarity = 71 %
(Different pattern)

C7H16O

MWT = 117.08

  Search Web for this structure:  

BBMCTIGTTCKYKF

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 3.38 ppm
Similarity = 71 %
(Different pattern)

C7H15O

MWT = 115.08

  Search Web for this structure:  

GORPBXJSOXJRJC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 3.38 ppm
Similarity = 71 %
(Different pattern)

C7H15O

MWT = 115.08

  Search Web for this structure:  

XBKKJRZFSVTKGZ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 3.39 ppm
Similarity = 79 %
(Different pattern)

C7H13O

MWT = 113.08

  Search Web for this structure:  

FRESAHHZYKWMSE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 3.40 ppm
Similarity = 100 %

C4H8O3

MWT = 104.04

  Search Web for this structure:  

QNBMMTAJSMBXKY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 3.40 ppm
Similarity = 80 %

C5H12O.H2O

MWT = 106.06

  Search Web for this structure:  

LBFCRPJWCIHPSX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 3.40 ppm
Similarity = 80 %

C5H12O

MWT = 90.06

  Search Web for this structure:  

AMQJEAYHLZJPGS

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 2 most frequently occurring parent ring systems
within the 10 best-fitting entries




Occurence:

1 in 10		 Structure
Occurence:

1 in 10		 Structure


Summary of the 10 most frequently occurring parent ring systems
within the 152 best-fitting entries




Occurence:

9 in 152		 Structure
Occurence:

7 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

1 in 152		 Structure
Occurence:

1 in 152		 Structure
Occurence:

1 in 152		 Structure
Occurence:

1 in 152		 Structure
Occurence:

1 in 152		 Structure
Occurence:

1 in 152		 Structure
Occurence:

1 in 152		 Structure


Summary of Processing


 Checking existence of data and counting them: 
177,099,966 entries in 3.174 seconds 
  Applying restraints from elemental composition:  
  8.921 seconds, 5,102,397 entries remain  
  Applying restraints from number of signals:  
  4.496 seconds, 218,318 entries remain  
 Searching 3,082,356,159 chemical shift values line-per-line: 
  29.825 seconds 
 Best 8,680 entries selected for analysis: 
  3.803 seconds 
 Ranking of 8,680 entries by similarity: 
  396.799 seconds 
 Deviation of best match: 
  0.81 ppm 
 Creating table and linking 8,680 structures to 475,803 INCHIKEY-pages: 
  0.981 seconds 
  Detailled Analysis of 23 structures including graphical representation:  
  7.943 seconds 
 Analysis of 152 structures for common parent ring systems: 
  0.018 seconds 
 Total CPU-usage: 
  457.830 seconds 
 Data transferred from disk: 
 1,785 MBytes out of 2,744,055 MBytes
 Program version: 
 20200916_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2021:05:19 at 19:08
Page finished on 2021:05:19 at 19:27

Have a nice day !